tert-butyl N-[(benz...

tert-butyl N-[(benzyloxy)carbonyl]threonylvalinate(CAS No. 5616-77-3)

tert-butyl N-[(benzyloxy)carbonyl]threonylvalinate(CAS No. 5616-77-3)

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  • Purity: 99%
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Keywords

tert-butyl 2-[(3-hydroxy-2-phenylmethoxycarbonylamino-butanoyl)amino]-3-methyl-butanoate 5616-77-3 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
tert-butyl N-[(benzyloxy)carbonyl]threonylvalinate
【CAS Registry number】
5616-77-3
【Synonyms】
valine, N-[(phenylmethoxy)carbonyl]threonyl-, 1,1-dimethylethyl ester
【Molecular Formula】
C21H32N2O6 (Products with the same molecular formula)
【Molecular Weight】
408.4886
【Inchi】
InChI=1/C21H32N2O6/c1-13(2)16(19(26)29-21(4,5)6)22-18(25)17(14(3)24)23-20(27)28-12-15-10-8-7-9-11-15/h7-11,13-14,16-17,24H,12H2,1-6H3,(H,22,25)(H,23,27)
【Canonical SMILES】
CC(C)C(C(=O)OC(C)(C)C)NC(=O)C(C(C)O)NC(=O)OCC1=CC=CC=C1
【MOL File】
5616-77-3.mol
Chemical and Physical Properties
【Density】
1.142g/cm3
【Boiling Point】
583°C at 760 mmHg
【Refractive Index】
1.516
【Flash Point】
306.4°C
【Computed Properties】
Molecular Weight:408.48858 [g/mol]
Molecular Formula:C21H32N2O6
XLogP3-AA:2.8
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:11
Tautomer Count:4
Exact Mass:408.226037
MonoIsotopic Mass:408.226037
Topological Polar Surface Area:114
Heavy Atom Count:29
Formal Charge:0
Complexity:552
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:3
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:13
Conformer Sampling RMSD:1.4
CID Conformer Count:84

 

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